Commit 1a283eba authored by Leonardo Solis's avatar Leonardo Solis
Browse files

add datapar Makefile to build bin_hw

parent e0c024cb
Version compiled with Intel Altera Tools 16.1 Version compiled with Intel Altera Tools 16.0 (Quartus upgraded and patched)
Source first: init_aoc_esa.sh Source first: init_aoc_esa.sh
ofdock_datapar_xl: data parallel version for altera taken from feanor **ofdock_datapar_xl**: data-parallel version
Machine: feanor **ofdock_taskpar_xl**: task-parallel version
Path: /home/wimi/lvs/altera/ofdock_altera/ofdock
ofdock_taskpar_xl: task parallel version for altera
...@@ -25,6 +25,8 @@ ...@@ -25,6 +25,8 @@
# See http://www.altera.com/literature/hb/opencl-sdk/aocl_getting_started.pdf # See http://www.altera.com/literature/hb/opencl-sdk/aocl_getting_started.pdf
# for more information on installing and configuring the Intel(R) FPGA SDK for OpenCL(TM). # for more information on installing and configuring the Intel(R) FPGA SDK for OpenCL(TM).
VERBOSE = 1
ifeq ($(VERBOSE),1) ifeq ($(VERBOSE),1)
ECHO := ECHO :=
else else
...@@ -43,22 +45,11 @@ endif ...@@ -43,22 +45,11 @@ endif
AOCL_COMPILE_CONFIG := $(shell aocl compile-config ) AOCL_COMPILE_CONFIG := $(shell aocl compile-config )
AOCL_LINK_CONFIG := $(shell aocl link-config ) AOCL_LINK_CONFIG := $(shell aocl link-config )
#= defines a recursively-expanded variable #= defines a recursively-expanded variable
#:= defines a simply-expanded variable #:= defines a simply-expanded variable
DEBUG=1 DEBUG=1
# Compilation flags # Compilation flags
ifeq ($(DEBUG),1) ifeq ($(DEBUG),1)
CXXFLAGS += -g CXXFLAGS += -g
...@@ -69,10 +60,18 @@ endif ...@@ -69,10 +60,18 @@ endif
# Compiler # Compiler
CXX := g++ CXX := g++
# Target # Target name
TARGET := host TARGET := host
# Target folder for host & emulation binaries
TARGET_DIR := bin TARGET_DIR := bin
# Target folder for FPGA binary
TARGET_DIR_HW := bin_hw
# Target folder for FPGA binary instrumented with performance counters
TARGET_DIR_HW_PROF := bin_hw_profile
# Directories # Directories
#INC_DIRS := ../common/inc #INC_DIRS := ../common/inc
INC_DIRS := ../common/inc opencl_lvs/inc host/inc ./ INC_DIRS := ../common/inc opencl_lvs/inc host/inc ./
...@@ -168,10 +167,9 @@ else ...@@ -168,10 +167,9 @@ else
K4 = K4 =
endif endif
ENABLE_KERNELS = $(K1) $(K2) $(K3) $(K4)
# =============================
# Make it all! # Make it all!
all : $(TARGET_DIR)/$(TARGET) all : $(TARGET_DIR)/$(TARGET)
...@@ -189,9 +187,98 @@ $(TARGET_DIR)/$(TARGET) : Makefile $(SRCS) $(INCS) $(TARGET_DIR) ...@@ -189,9 +187,98 @@ $(TARGET_DIR)/$(TARGET) : Makefile $(SRCS) $(INCS) $(TARGET_DIR)
$(AOCL_COMPILE_CONFIG) $(SRCS) $(AOCL_LINK_CONFIG) \ $(AOCL_COMPILE_CONFIG) $(SRCS) $(AOCL_LINK_CONFIG) \
$(foreach D,$(LIB_DIRS),-L$D) \ $(foreach D,$(LIB_DIRS),-L$D) \
$(foreach L,$(LIBS),-l$L) \ $(foreach L,$(LIBS),-l$L) \
-o $(TARGET_DIR)/$(TARGET) $(DOCK_DEBUG_FLAG) $(DEV) $(DOCK_PROG) $(K1) $(K2) $(K3) $(K4) -o $(TARGET_DIR)/$(TARGET) $(DOCK_DEBUG_FLAG) $(DEV) $(DOCK_PROG) $(ENABLE_KERNELS)
@echo " "
@echo "================================"
@echo "INFO: host binary is under: bin/"
@echo "================================"
@echo " "
# Docking parameters
PDB := 1stp
NRUN := 10
NEV := 200000
# Device folder
# Device main kernel name
# Device main kernel source
DEV_DIRS := device
DEV_SRC := $(DEV_DIRS)/calc_initpop.cl
BOARD_HARP2 := bdw_fpga_v1.0
#keremu
#emu
#kerrpt
# Build hw (FPGA bitstream)
# NOT integrated yet in a multistep compilation
# Creates under bin_hw:
# "docking" folder
# docking.aoco
# docking.aocx
hw:
aoc --board $(BOARD_HARP2) $(DEV_SRC) -o $(TARGET_DIR_HW)/docking.aocx
@echo " "
@echo "==========================================================="
@echo "INFO: FPGA bitstream is under: bin_hw/docking(.aoco)(.aocx)"
@echo "==========================================================="
@echo " "
# Build hw (FPGA bitstream) instrumented with performance counters
# NOT integrated yet in a multistep compilation
# Creates under bin_hw_profile
# "docking" folder
# docking.aoco
# docking.aocx
hw_profile:
aoc --profile --board $(BOARD_HARP2) $(DEV_SRC) -o $(TARGET_DIR_HW_PROF)/docking.aocx
@echo " "
@echo "================================================================================"
@echo "INFO: instrumented FPGA bitstream is under: bin_hw_profile/docking(.aoco)(.aocx)"
@echo "================================================================================"
@echo " "
HARP2_DIR := copyharp2_datapar
HARP2_DIR_DOCK := ofdock_datapar_alt
# Delete an existing folder if previously created
# Create a folder $(HARP2_DIR) in the parent directory
# Copy binaries into $(HARP2_DIR) folder, avoiding the (innecesary) compilation intermediate files
# Copy source files into $(HARP2_DIR) as host is built in the HARP2 front-end
# Create a zip file out of the $(HARP2_DIR) folder
copyharp2: clean_copyharp2
mkdir ../$(HARP2_DIR)
mkdir ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)
mkdir ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW)
mkdir ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW_PROF)
cp $(TARGET_DIR_HW)/docking.* ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW)/
cp $(TARGET_DIR_HW_PROF)/docking.* ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW_PROF)/
cp Makefile ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
cp defines.h ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
cp -r device/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
cp -r host/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
cp -r input/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
cp -r wrapcl/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
cp -r ../common ../$(HARP2_DIR)/
cd ../; zip -r $(HARP2_DIR).zip $(HARP2_DIR)
@echo "================================================================================"
@echo "The next step is to transfer the .zip file to the HARP2 fron-end: "
@echo "> cd .."
@echo "> scp copyharp2.zip h2solis@fe-1.harp.pc2.uni-paderborn.de:~/ocladock/"
@echo "================================================================================"
@echo " "
clean_copyharp2:
rm -r ../$(HARP2_DIR)
$(TARGET_DIR) : $(TARGET_DIR) :
......
**********************************************************
** GDOCK AUTODOCKTOOLS-COMPATIBLE DLG FILE **
**********************************************************
DOCKING PARAMETERS
________________________
Ligand file: ../input_data/1hvrl.pdbqt
Grid fld file: ../input_data/1hvr_vegl.maps.fld
Number of runs: 1
Number of energy evaluations: 2500000
Number of generations: 27000
Size of population: 150
Rate of crossover: 80.000000%
Tournament selection probability limit: 60.000000%
Rate of mutation: 2.000000%
Maximal allowed delta movement: +/- 6.000000A
Maximal allowed delta angle: +/- 90.000000
Rate of local search: 6.000000%
Maximal number of local search iterations: 300
Rho lower bound: 0.010000
Spread of local search delta movement: 2.000000A
Spread of local search delta angle: 74.999999
Limit of consecutive successes/failures: 4
Handle symmetry during clustering: NO
RMSD tolerance: 2.000000A
Program call in command line was: ./host -ffile ../input_data/1hvr_vegl.maps.fld -lfile ../input_data/1hvrl.pdbqt
GRID PARAMETERS
________________________
Receptor name: 1hvr_vegl
Number of grid points (x, y, z): 65, 65, 65
Grid size (x, y, z): 24.000000, 24.000000, 24.000000A
Grid spacing: 0.375000A
LIGAND PARAMETERS
________________________
Ligand name: ../input_data/1hvrl
Number of atoms: 48
Number of rotatable bonds: 10
Number of atom types: 5
DUMMY DATA (only for ADT-compatibility)
________________________
DPF> outlev 1
DPF> ga_run 1
DPF> fld 1hvr_vegl.maps.fld
DPF> move ../input_data/1hvrl.pdbqt
INPUT LIGAND PDBQT FILE:
________________________
INPUT-LIGAND-PDBQT: REMARK
INPUT-LIGAND-PDBQT: REMARK 10 active torsions:
INPUT-LIGAND-PDBQT: REMARK status: ('A' for Active; 'I' for Inactive)
INPUT-LIGAND-PDBQT: REMARK 1 A between atoms: C2_4 and N1_3
INPUT-LIGAND-PDBQT: REMARK 2 A between atoms: C8_13 and C2_4
INPUT-LIGAND-PDBQT: REMARK 3 A between atoms: C3_5 and C18_23
INPUT-LIGAND-PDBQT: REMARK 4 A between atoms: O2_7 and C4_6
INPUT-LIGAND-PDBQT: REMARK 5 A between atoms: C5_8 and O3_9
INPUT-LIGAND-PDBQT: REMARK 6 A between atoms: C25_30 and C6_10
INPUT-LIGAND-PDBQT: REMARK 7 A between atoms: N2_11 and C7_12
INPUT-LIGAND-PDBQT: REMARK 8 A between atoms: C7_12 and C32_37
INPUT-LIGAND-PDBQT: REMARK 9 A between atoms: C19_24 and C18_23
INPUT-LIGAND-PDBQT: REMARK 10 A between atoms: C25_30 and C26_31
INPUT-LIGAND-PDBQT: ROOT
INPUT-LIGAND-PDBQT: ATOM 1 C1 <1> d -8.611 15.060 27.954 0.00 0.00 0.681 C
INPUT-LIGAND-PDBQT: ATOM 2 O1 <1> d -7.939 14.039 27.941 0.00 0.00 -0.613 OA
INPUT-LIGAND-PDBQT: ATOM 3 N1 <1> d -8.461 15.923 26.905 0.00 0.00 -0.450 N
INPUT-LIGAND-PDBQT: ATOM 4 C3 <1> d -8.627 17.388 27.011 0.00 0.00 0.205 C
INPUT-LIGAND-PDBQT: ATOM 5 C4 <1> d -10.029 17.910 27.298 0.00 0.00 0.261 C
INPUT-LIGAND-PDBQT: ATOM 6 C5 <1> d -10.461 17.645 28.733 0.00 0.00 0.148 C
INPUT-LIGAND-PDBQT: ATOM 7 C6 <1> d -10.657 16.152 28.964 0.00 0.00 0.189 C
INPUT-LIGAND-PDBQT: ATOM 8 N2 <1> d -9.461 15.294 29.004 0.00 0.00 -0.450 N
INPUT-LIGAND-PDBQT: ENDROOT
INPUT-LIGAND-PDBQT: BRANCH 3 9
INPUT-LIGAND-PDBQT: ATOM 9 C2 <1> d -7.854 15.351 25.696 0.00 0.00 0.253 C
INPUT-LIGAND-PDBQT: BRANCH 9 10
INPUT-LIGAND-PDBQT: ATOM 10 C8 <1> d -8.381 15.730 24.336 0.00 0.00 -0.005 A
INPUT-LIGAND-PDBQT: ATOM 11 C17 <1> d -7.408 15.983 23.346 0.00 0.00 -0.038 A
INPUT-LIGAND-PDBQT: ATOM 12 C16 <1> d -7.828 16.192 22.022 0.00 0.00 0.036 A
INPUT-LIGAND-PDBQT: ATOM 13 C15 <1> d -6.860 16.403 21.006 0.00 0.00 -0.016 A
INPUT-LIGAND-PDBQT: ATOM 14 C11 <1> d -9.219 16.152 21.693 0.00 0.00 0.004 A
INPUT-LIGAND-PDBQT: ATOM 15 C14 <1> d -7.263 16.562 19.662 0.00 0.00 0.010 A
INPUT-LIGAND-PDBQT: ATOM 16 C13 <1> d -8.626 16.508 19.349 0.00 0.00 -0.000 A
INPUT-LIGAND-PDBQT: ATOM 17 C12 <1> d -9.608 16.304 20.349 0.00 0.00 -0.007 A
INPUT-LIGAND-PDBQT: ATOM 18 C10 <1> d -10.195 15.919 22.694 0.00 0.00 0.008 A
INPUT-LIGAND-PDBQT: ATOM 19 C9 <1> d -9.769 15.712 24.022 0.00 0.00 -0.015 A
INPUT-LIGAND-PDBQT: ENDBRANCH 9 10
INPUT-LIGAND-PDBQT: ENDBRANCH 3 9
INPUT-LIGAND-PDBQT: BRANCH 4 20
INPUT-LIGAND-PDBQT: ATOM 20 C18 <1> d -7.476 17.972 27.894 0.00 0.00 -0.009 C
INPUT-LIGAND-PDBQT: BRANCH 20 21
INPUT-LIGAND-PDBQT: ATOM 21 C19 <1> d -6.124 17.890 27.193 0.00 0.00 0.056 A
INPUT-LIGAND-PDBQT: ATOM 22 C24 <1> d -5.803 18.811 26.163 0.00 0.00 -0.044 A
INPUT-LIGAND-PDBQT: ATOM 23 C23 <1> d -4.607 18.660 25.432 0.00 0.00 0.026 A
INPUT-LIGAND-PDBQT: ATOM 24 C22 <1> d -3.730 17.585 25.723 0.00 0.00 -0.029 A
INPUT-LIGAND-PDBQT: ATOM 25 C21 <1> d -4.029 16.667 26.750 0.00 0.00 0.028 A
INPUT-LIGAND-PDBQT: ATOM 26 C20 <1> d -5.226 16.826 27.494 0.00 0.00 -0.030 A
INPUT-LIGAND-PDBQT: ENDBRANCH 20 21
INPUT-LIGAND-PDBQT: ENDBRANCH 4 20
INPUT-LIGAND-PDBQT: BRANCH 5 27
INPUT-LIGAND-PDBQT: ATOM 27 O2 <1> d -9.929 19.274 26.998 0.00 0.00 -0.528 OA
INPUT-LIGAND-PDBQT: ATOM 28 H5 <1> d -9.892 19.779 27.814 0.00 0.00 0.316 HD
INPUT-LIGAND-PDBQT: ENDBRANCH 5 27
INPUT-LIGAND-PDBQT: BRANCH 8 29
INPUT-LIGAND-PDBQT: ATOM 29 C7 <1> d -9.271 14.491 30.215 0.00 0.00 0.248 C
INPUT-LIGAND-PDBQT: BRANCH 29 30
INPUT-LIGAND-PDBQT: ATOM 30 C32 <1> d -9.374 15.148 31.571 0.00 0.00 -0.012 A
INPUT-LIGAND-PDBQT: ATOM 31 C41 <1> d -8.574 16.252 31.962 0.00 0.00 -0.020 A
INPUT-LIGAND-PDBQT: ATOM 32 C40 <1> d -8.605 16.691 33.288 0.00 0.00 0.004 A
INPUT-LIGAND-PDBQT: ATOM 33 C39 <1> d -9.455 16.028 34.212 0.00 0.00 0.007 A
INPUT-LIGAND-PDBQT: ATOM 34 C34 <1> d -10.272 14.926 33.800 0.00 0.00 0.030 A
INPUT-LIGAND-PDBQT: ATOM 35 C38 <1> d -9.540 16.475 35.553 0.00 0.00 -0.010 A
INPUT-LIGAND-PDBQT: ATOM 36 C33 <1> d -10.228 14.492 32.477 0.00 0.00 -0.035 A
INPUT-LIGAND-PDBQT: ATOM 37 C35 <1> d -11.156 14.282 34.709 0.00 0.00 -0.013 A
INPUT-LIGAND-PDBQT: ATOM 38 C36 <1> d -11.245 14.748 36.044 0.00 0.00 0.015 A
INPUT-LIGAND-PDBQT: ATOM 39 C37 <1> d -10.435 15.837 36.451 0.00 0.00 0.006 A
INPUT-LIGAND-PDBQT: ENDBRANCH 29 30
INPUT-LIGAND-PDBQT: ENDBRANCH 8 29
INPUT-LIGAND-PDBQT: BRANCH 6 40
INPUT-LIGAND-PDBQT: ATOM 40 O3 <1> d -11.692 18.254 29.020 0.00 0.00 -0.535 OA
INPUT-LIGAND-PDBQT: ATOM 41 H7 <1> d -11.807 18.311 29.971 0.00 0.00 0.318 HD
INPUT-LIGAND-PDBQT: ENDBRANCH 6 40
INPUT-LIGAND-PDBQT: BRANCH 7 42
INPUT-LIGAND-PDBQT: ATOM 42 C25 <1> d -11.712 15.451 28.079 0.00 0.00 0.012 C
INPUT-LIGAND-PDBQT: BRANCH 42 43
INPUT-LIGAND-PDBQT: ATOM 43 C26 <1> d -12.310 14.248 28.779 0.00 0.00 0.064 A
INPUT-LIGAND-PDBQT: ATOM 44 C31 <1> d -11.992 12.954 28.304 0.00 0.00 -0.036 A
INPUT-LIGAND-PDBQT: ATOM 45 C30 <1> d -12.529 11.814 28.944 0.00 0.00 0.035 A
INPUT-LIGAND-PDBQT: ATOM 46 C29 <1> d -13.374 11.982 30.058 0.00 0.00 -0.032 A
INPUT-LIGAND-PDBQT: ATOM 47 C28 <1> d -13.700 13.281 30.542 0.00 0.00 0.027 A
INPUT-LIGAND-PDBQT: ATOM 48 C27 <1> d -13.167 14.422 29.898 0.00 0.00 -0.058 A
INPUT-LIGAND-PDBQT: ENDBRANCH 42 43
INPUT-LIGAND-PDBQT: ENDBRANCH 7 42
INPUT-LIGAND-PDBQT: TORSDOF 10
FINAL DOCKED STATE:
________________________
Run: 1 / 1
Time taken for this run: 7039.690s
DOCKED: MODEL 1
DOCKED: USER Run = 1
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.14 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -11.12 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -10.07 kcal/mol
DOCKED: USER Electrostatic Energy = -1.05 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -2.22 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +2.98 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -2.22 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK
DOCKED: REMARK 10 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C2_4 and N1_3
DOCKED: REMARK 2 A between atoms: C8_13 and C2_4
DOCKED: REMARK 3 A between atoms: C3_5 and C18_23
DOCKED: REMARK 4 A between atoms: O2_7 and C4_6
DOCKED: REMARK 5 A between atoms: C5_8 and O3_9
DOCKED: REMARK 6 A between atoms: C25_30 and C6_10
DOCKED: REMARK 7 A between atoms: N2_11 and C7_12
DOCKED: REMARK 8 A between atoms: C7_12 and C32_37
DOCKED: REMARK 9 A between atoms: C19_24 and C18_23
DOCKED: REMARK 10 A between atoms: C25_30 and C26_31
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: ATOM 1 C1 <1> d -9.005 14.765 27.936 -0.31 +0.11 +0.681 C
DOCKED: ATOM 2 O1 <1> d -8.388 13.709 27.934 -0.94 -0.51 -0.613 OA
DOCKED: ATOM 3 N1 <1> d -8.983 15.506 26.788 -0.21 +0.03 -0.450 N
DOCKED: ATOM 4 C3 <1> d -9.067 16.981 26.756 -0.21 -0.09 +0.205 C
DOCKED: ATOM 5 C4 <1> d -10.383 17.612 27.191 -0.27 -0.31 +0.261 C
DOCKED: ATOM 6 C5 <1> d -10.598 17.521 28.695 -0.32 -0.16 +0.148 C
DOCKED: ATOM 7 C6 <1> d -10.819 16.074 29.115 -0.21 -0.09 +0.189 C
DOCKED: ATOM 8 N2 <1> d -9.670 15.154 29.069 -0.20 +0.04 -0.450 N
DOCKED: ENDROOT
DOCKED: BRANCH 3 9
DOCKED: ATOM 9 C2 <1> d -8.597 14.779 25.571 -0.32 +0.02 +0.253 C
DOCKED: BRANCH 9 10
DOCKED: ATOM 10 C8 <1> d -8.903 15.361 24.215 -0.25 +0.00 -0.005 A
DOCKED: ATOM 11 C17 <1> d -7.821 15.421 23.312 -0.25 +0.00 -0.038 A
DOCKED: ATOM 12 C16 <1> d -8.068 15.810 21.985 -0.26 -0.00 +0.036 A
DOCKED: ATOM 13 C15 <1> d -7.000 15.833 21.052 -0.26 -0.00 -0.016 A
DOCKED: ATOM 14 C11 <1> d -9.395 16.141 21.567 -0.33 -0.00 +0.004 A
DOCKED: ATOM 15 C14 <1> d -7.241 16.171 19.702 -0.26 -0.00 +0.010 A
DOCKED: ATOM 16 C13 <1> d -8.546 16.480 19.301 -0.37 +0.00 -0.000 A
DOCKED: ATOM 17 C12 <1> d -9.625 16.469 20.218 -0.40 +0.00 -0.007 A
DOCKED: ATOM 18 C10 <1> d -10.476 16.100 22.483 -0.29 -0.00 +0.008 A
DOCKED: ATOM 19 C9 <1> d -10.222 15.712 23.815 -0.28 +0.00 -0.015 A
DOCKED: ENDBRANCH 9 10
DOCKED: ENDBRANCH 3 9
DOCKED: BRANCH 4 20
DOCKED: ATOM 20 C18 <1> d -7.768 17.583 27.386 -0.22 +0.00 -0.009 C
DOCKED: BRANCH 20 21
DOCKED: ATOM 21 C19 <1> d -7.036 18.500 26.413 -0.18 -0.02 +0.056 A
DOCKED: ATOM 22 C24 <1> d -7.259 18.375 25.018 -0.14 +0.02 -0.044 A
DOCKED: ATOM 23 C23 <1> d -6.492 19.137 24.112 -0.15 -0.01 +0.026 A
DOCKED: ATOM 24 C22 <1> d -5.496 20.021 24.596 -0.06 +0.00 -0.029 A
DOCKED: ATOM 25 C21 <1> d -5.269 20.165 25.980 -0.23 -0.00 +0.028 A
DOCKED: ATOM 26 C20 <1> d -6.048 19.408 26.892 -0.23 +0.01 -0.030 A
DOCKED: ENDBRANCH 20 21
DOCKED: ENDBRANCH 4 20
DOCKED: BRANCH 5 27
DOCKED: ATOM 27 O2 <1> d -10.272 18.930 26.732 -0.51 +0.80 -0.528 OA
DOCKED: ATOM 28 H5 <1> d -10.996 19.454 27.085 -0.55 -0.89 +0.316 HD
DOCKED: ENDBRANCH 5 27
DOCKED: BRANCH 8 29
DOCKED: ATOM 29 C7 <1> d -9.329 14.469 30.319 -0.29 +0.01 +0.248 C
DOCKED: BRANCH 29 30
DOCKED: ATOM 30 C32 <1> d -9.187 15.266 31.594 -0.24 +0.00 -0.012 A
DOCKED: ATOM 31 C41 <1> d -8.412 16.450 31.687 -0.27 +0.00 -0.020 A
DOCKED: ATOM 32 C40 <1> d -8.189 17.032 32.938 -0.33 -0.00 +0.004 A
DOCKED: ATOM 33 C39 <1> d -8.763 16.429 34.088 -0.34 -0.00 +0.007 A
DOCKED: ATOM 34 C34 <1> d -9.560 15.244 33.978 -0.25 +0.00 +0.030 A
DOCKED: ATOM 35 C38 <1> d -8.590 17.017 35.365 -0.40 +0.00 -0.010 A
DOCKED: ATOM 36 C33 <1> d -9.769 14.668 32.727 -0.23 +0.00 -0.035 A
DOCKED: ATOM 37 C35 <1> d -10.171 14.656 35.120 -0.24 -0.00 -0.013 A
DOCKED: ATOM 38 C36 <1> d -10.005 15.263 36.389 -0.34 -0.00 +0.015 A
DOCKED: ATOM 39 C37 <1> d -9.216 16.434 36.498 -0.39 -0.00 +0.006 A
DOCKED: ENDBRANCH 29 30
DOCKED: ENDBRANCH 8 29
DOCKED: BRANCH 6 40
DOCKED: ATOM 40 O3 <1> d -11.741 18.228 29.095 -0.53 +0.82 -0.535 OA
DOCKED: ATOM 41 H7 <1> d -11.764 19.079 28.651 -0.60 -0.85 +0.318 HD
DOCKED: ENDBRANCH 6 40
DOCKED: BRANCH 7 42
DOCKED: ATOM 42 C25 <1> d -12.029 15.350 28.481 -0.24 -0.01 +0.012 C
DOCKED: BRANCH 42 43
DOCKED: ATOM 43 C26 <1> d -12.369 14.079 29.232 -0.16 -0.01 +0.064 A
DOCKED: ATOM 44 C31 <1> d -12.088 12.832 28.627 -0.28 +0.00 -0.036 A
DOCKED: ATOM 45 C30 <1> d -12.387 11.631 29.309 -0.30 -0.00 +0.035 A
DOCKED: ATOM 46 C29 <1> d -12.959 11.692 30.594 -0.20 +0.00 -0.032 A
DOCKED: ATOM 47 C28 <1> d -13.246 12.943 31.211 -0.14 +0.00 +0.027 A
DOCKED: ATOM 48 C27 <1> d -12.952 14.145 30.526 -0.14 +0.01 -0.058 A
DOCKED: ENDBRANCH 42 43
DOCKED: ENDBRANCH 7 42
DOCKED: TORSDOF 10
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
CLUSTERING HISTOGRAM
____________________
________________________________________________________________________________
| | | | |
Clus | Lowest | Run | Mean | Num | Histogram
-ter | Binding | | Binding | in |
Rank | Energy | | Energy | Clus| 5 10 15 20 25 30 35
_____|___________|_____|___________|_____|____:____|____:____|____:____|____:___
1 | -8.14 | 1 | -8.14 | 1 |#
_____|___________|_____|___________|_____|______________________________________
RMSD TABLE
__________
_____________________________________________________________________
| | | | | |
Rank | Sub- | Run | Binding | Cluster | Reference | Grep
| Rank | | Energy | RMSD | RMSD | Pattern
_____|______|______|___________|_________|_________________|___________
1 1 1 -8.14 0.00 1.16 RANKING
<?xml version="1.0" ?>
<result>
<clustering_histogram>
<cluster cluster_rank="1" lowest_binding_energy="-8.14" run="1" mean_binding_energy="-8.14" num_in_clus="1" />
</clustering_histogram>
<rmsd_table>
<run rank="1" sub_rank="1" run="1" binding_energy="-8.14" cluster_rmsd="0.00" reference_rmsd="1.16" />
</rmsd_table>
</result>
2.168789 0.422980 0.057171 266.762634 89.338455 233.616287 80.005440 202.683990 278.431274 113.350624 18.858854 297.068268 315.911835 204.987610 334.333130 354.160095 110.291161 96.725471 357.348145 104.359848 260.764252 222.888977 254.078796 272.766327 90.646347 23.890171 258.850464 306.602509 107.214806 235.025970 31.273281 283.905670 184.327301 330.030823 190.668304 3.004209 203.647110 270.673737 2.103767 3.548054 5.956205 205.688187 61.039185 24.024374 224.547043 59.146652 339.936218 69.534660 33.479790 334.096283 179.825821 130.205261 331.444427 284.185669 30.969515 194.333405 178.264465 303.735840 284.979736 202.154633 202.586304 231.582245 309.369446 77.612259 262.855530 233.275101 261.939545 232.886337 63.943413 264.943756 76.533447 334.617157 110.631966 198.611816 358.641541 335.179016 0.541919 0.010613 0.107074 257.758453 169.288864 44.713673 291.238251 312.674011 224.539490 61.443516 284.118439 148.725159 92.413033 118.451851 326.989624 36.148861 43.431595 169.144257 238.735153 275.013824 118.513695 316.347412 177.869370 351.788788 218.286972 50.755707 55.732212 123.230743 127.289154 30.349375 233.862701 325.900970 28.990910 209.041718 223.659439 7.568649 253.755386 154.897690 0.227861 0.106127 4.288069 320.242676 59.147442 216.341202 244.361115 267.020050 308.754242 2.812969 234.009674 344.903107 46.244564 43.153931 223.638260 321.258392 161.667633 179.985672 139.127762 153.456421 38.272648 189.883469 209.188644 161.503387 317.172638 239.538010 35.366096 283.073578 268.528931 244.407806 146.733017 276.097565 138.163208 301.630707 236.340240 256.458099 157.971924 120.701370 0.765655 1.544791 2.726689 163.478134 53.363079 123.514336 37.487808 91.629257 169.758896 80.641739 315.267517 131.017303 242.309372 135.253174 270.145081 35.765793 173.525833 100.028542 244.954437 335.029205 57.201168 124.492447 10.395317 340.274750 33.021374 254.803131 127.007782 309.118958 32.966331 68.638489 185.459198 289.424408 226.610413 306.160553 92.902550 333.336578 69.674896 130.390366 0.994600 3.341038 1.653419 64.965820 119.716896 211.032089 20.233332 10.451100 93.341461 155.486511 280.596161 129.107254 329.012329 20.624712 14.061686 304.041565 77.825874 138.554138 314.436890 58.100636 171.575500 209.240005 185.108414 120.694450 242.206345 253.746902 306.153656 171.630753 120.357315 252.314209 264.533325 93.693886 321.989105 34.923668 158.659714 201.422913 245.955765 178.893036 0.734276 0.658132 5.237578 211.874008 169.648621 334.379547 132.470184 108.404480 303.391876 153.094894 122.466164 247.433456 230.920761 261.020294 201.870331 289.021393 72.595802 51.110336 114.129814 193.290253 293.316681 7.876721 139.443909 104.947433 128.234039 31.758112 9.480748 221.927917 353.747223 44.404419 20.587631 195.170135 290.360199 199.480667 47.044136 269.657410 173.860214 179.514313 1.420170 3.621508 0.566801 18.061893 58.626053 332.609192 140.528061 4.685557 203.529968 41.548355 206.555878 132.551376 114.144157 257.666229 246.681183 307.434418 190.982895 254.557907 86.878319 295.930328 22.791943 118.636429 305.411072 244.719864 112.383652 349.815491 265.307495 307.553772 280.175690 104.788170 354.597931 189.833099 278.648376 174.112228 207.894989 35.900490 146.721436 348.423035 0.281837 0.150796 2.254530 40.586048 175.125702 29.971403 247.141937 122.802780 144.115570 144.808151 9.483962 91.549980 335.791046 264.041870 178.428299 271.721375 286.833801 297.064728 217.132462 171.553680 49.448383 206.947952 76.861176 357.002167 127.123634 181.649338 351.600098 316.956726 100.297729 165.712326 164.851715 136.198212 312.433746 153.274765 176.784271 302.685150 183.246170 63.926197 1.529469 3.417948 0.973604 65.487946 163.680862 208.734344 74.971909 58.911709 184.525391 339.013763 237.340012 96.246773 265.847595 174.404739 313.379242 77.401260 223.853119 160.327179 154.262436 220.855286 287.450806 335.911774 212.455368 244.407547 76.209503 18.167690 49.259270 212.407730 330.601440 202.534027 29.191990 273.286621 25.780197 93.118187 338.774567 353.141937 301.852539 53.746460 1.583727 3.255527 1.537577 52.053635 63.188965 32.760235 289.393646 222.624695 298.607819 103.798386 176.003922 16.009081 327.651489 336.331116 170.271515 188.506790 263.781921 146.183304 40.962162 148.189484 222.392807 59.129848 197.448746 74.800529 29.731297 39.982780 103.992516 303.017914 65.762978 197.110703 281.792450 58.904907 138.963242 335.538910 110.958542 265.341156 8.299157 40.352188 1.605166 2.963060 0.268315 127.965866 153.453491 144.150574 303.969788 322.916046 111.802071 280.300903 133.187576 300.308868 184.082840 279.370880 341.271027 332.272308 141.763672 40.400871 169.721069 216.564209 70.132172 209.703842 320.556732 13.150077 275.466827 157.667435 294.942535 334.371735 296.630676 270.481476 85.330276 201.971832 278.780609 125.682465 329.937714 225.687592 269.833038 273.907501 1.588743 4.046898 0.282465 188.603653 10.817554 194.208405 321.791229 321.943970 18.291239 241.162094 303.214996 350.563568 22.925774 343.615875 160.284622 239.489975 53.748035 9.988468 200.046707 66.898109 285.455292 357.714142 1.840651 259.827026 294.344818 272.322113 345.157318 136.316650 191.102737 110.839775 106.254349 56.790329 20.672810 20.161848 245.393982 42.307919 214.370255 207.185196 1.628896 0.002621 0.423968 4.251888 116.330742 88.347298 307.466888 223.225052 111.273071 291.082733 23.509666 350.763062 344.830780 33.498135 190.809753 51.728893 318.953430 188.523895 53.569546 218.780457 122.868706 325.891663 203.937775 259.185364 156.994400 314.777557 5.439701 213.784714 335.450348 25.601551 99.178703 17.758272 239.971802 306.363892 22.010160 112.633293 34.711197 329.477051 0.986922 1.533931 2.483689 335.858337 72.992134 260.559784 359.368011 136.747330 245.390579 32.866138 327.557068 297.119476 351.819580 156.080978 350.688995 210.600037 278.949677 316.580658 54.537800 178.135040 113.575058 9.315346 183.574738 327.359772 344.765686 209.176285 66.538483 2.523974 89.148087 12.902383 24.534134 201.781387 47.613583 354.011169 177.639725 193.597855 254.570969 177.007721 2.009430 3.523131 0.938406 330.345184 69.980766 209.873856 297.902252 77.081001 201.693436 93.983238 67.770012 52.293461 12.932923 24.350683 106.831261 191.067963 137.925751 116.146606 14.642696 105.285522 100.912308 223.818985 171.824005 103.436279 312.967072 184.726395 127.970413 154.748459 232.339966 121.981590 332.388184 65.937828 16.552561 149.395905 36.283001 156.514099 359.269775 334.185272 0.379462 0.491682 1.815917 233.595108 100.481598 68.168495 301.365112 253.256653 81.101418 325.715790 0.087919 272.169373 103.641541 116.234528 286.812073 208.927063 217.146835 150.631058 20.751078 320.583130 103.598129 205.477463 88.553535 258.346588 77.817444 210.535126 230.734772 143.755264 227.087692 20.130671 180.038269 23.601786 19.400436 154.223526 257.196899 220.363632 222.392029 198.562012 0.093554 3.332023 0.644594 113.620293 151.746719 164.277817 113.708214 215.662827 267.919342 229.942734 142.474899 116.846420 87.089569 293.105957 137.597504 47.672684 36.704090 343.074982 136.226212 295.050690 60.892410 346.761353 165.785446 204.647675 213.849030 185.916122 24.685946 237.450821 205.316559 178.909470 134.647705 65.680183 41.301498 333.209717 179.300476 344.794952 137.487518 293.008698 0.306104 3.895696 0.845655 200.457764 22.703440 162.951431 342.932678 162.253296 250.041000 276.038635 299.850800 297.713684 312.742706 282.925781 73.939903 247.793396 343.818176 60.701244 53.578838 188.465866 274.550262 239.494949 213.151810 152.001083 84.811508 32.061279 286.648804 150.491699 73.362778 259.858521 329.792175 58.157722 37.346035 262.800873 258.615479 82.752914 65.752289 241.548157 1.151553 2.454635 5.402920 245.006210 157.896652 157.586777 184.857025 253.506973 110.329491 107.782791 327.446869 358.122894 91.600975 28.148119 51.701721 280.066833 302.698395 291.196686 133.218643 94.699478 16.008184 165.279922 21.348276 166.499878 238.642700 281.206787 136.292053 296.800415 318.552826 39.092918 195.415909 41.305740 104.845207 76.964073 286.311951 60.638500 234.550858 111.168976 1.516655 1.122089 3.743622 314.145477 172.440170 218.951767 281.592346 343.003235 310.552734 309.740479 34.704948 230.619583 252.438858 325.901642 3.838226 347.138336 341.909821 169.118149 8.486616 148.409683 47.760853 289.693390 284.701752 344.561279 248.246231 323.794647 179.977203 289.551971 68.639870 256.941254 215.863922 129.278366 131.492111 327.032898 83.423843 116.372459 185.984680 5.016193 2.093246 4.332421 1.694369 99.375687 68.268715 314.756653 134.080643 7.157005 207.195526 99.982262 10.995232 194.333862 81.892075 180.113388 202.820480 230.301773 227.874237 132.513885 155.003510 212.435516 20.760111 118.798172 32.412712 310.312073 187.438034 289.353973 166.176010 316.716400 60.846096 133.208908 40.140251 177.218552 319.193604 45.156445 276.594238 95.731010 359.913116 50.674881 2.193864 3.009907 1.090233 102.888016 103.554314 150.657150 113.883247 41.442486 232.549225 293.996643 244.262970 102.850983 161.870865 16.776848 257.854492 14.306382 37.536957 16.652662 46.719093 347.849030 204.090698 336.073090 154.025040 160.807114 36.919174 287.233948 200.947357 214.137726 246.427551 246.103806 130.731979 342.158569 246.016907 181.406860 85.046577 93.125534 332.063995 198.929825 0.049788 1.767699 1.093728 134.568024 102.306610 132.926453 18.830988 307.464203 294.797333 35.607834 205.318710 309.103699 73.144791 221.971359 355.822784 60.993832 66.062065 331.895874 215.018875 226.869171 8.815043 142.252838 67.816536 222.952774 28.680382 313.920349 353.684753 10.838940 199.937241 175.091599 95.885513 293.062775 147.155609 294.815338 67.630806 351.768829 67.741791 86.461792 0.208776 3.741543 3.138969 299.233032 1.269555 122.069626 144.551743 311.642822 195.214417 6.523106 307.465607 256.208252 72.585175 279.361481 111.227135 299.454346 288.176514 253.479965 7.270882 151.129303 282.160339 321.191223 144.814041 292.999298 161.128464 319.905640 28.884802 94.191246 107.061256 323.700134 161.822052 98.830086 31.441933 248.283844 38.063122 33.981045 10.353476 182.614868 1.140159 3.260403 1.836478 345.623840 102.783951 189.137970 293.089478 101.776154 261.723145 212.450943 213.003281 201.177490 140.627457 106.483253 208.448364 291.756775 28.643597 169.639587 76.570801 321.642883 330.768066 36.476452 350.527679 64.959305 143.537704 314.227814 226.781357 242.367798 345.669769 115.065201 280.430908 19.650803 125.418678 103.045776 5.274658 330.986572 292.183746 298.364136 1.492062 4.019328 2.492054 72.762726 96.953438 150.815063 285.766022 35.084370 291.442535 32.249264 243.532730 223.199280 60.892860 53.172325 299.770081 22.535744 23.940380 336.246552 13.063431 88.899681 119.784256 327.291260 315.681030 2.152048 312.961029 70.746239 282.582977 332.611816 196.164917 25.628740 337.886475 167.151489 317.812469 276.250610 239.914230 151.719360 67.065659 165.680237 2.173031 4.206437 0.934752 186.803741 179.254089 197.929504 70.336472 221.707474 258.822357 123.508797 161.477570 281.358093 147.449173 137.724106 294.421539 236.348862 257.508362 261.712799 192.029907 259.660400 214.673813 262.776154 182.243378 187.285629 98.941063 207.872116 165.172104 266.092560 165.684601 81.422707 146.006790 317.403961 148.488373 311.687012 144.207703 146.996552 149.616531 214.544174 0.164753 0.318645 0.129014 8.704031 24.219442 338.052979 170.181595 329.796997 125.502144 307.905701 264.218536 1.851009 205.414062 165.931320 193.880905 105.074478 20.605131 96.657051 287.317841 207.890762 195.598114 135.189972 13.062870 101.690674 300.874573 94.485580 247.697464 258.278534 242.973953 199.384476 42.486225 29.970503 349.001007 257.030396 38.674534 37.439892 235.083359 208.856125 0.481874 2.621752 3.401860 7.236883 0.292757 156.761841 271.455414 2.436522 2.175905 77.386734 196.317429 107.250381 97.991859 292.974487 34.568237 305.882629 128.572601 169.758209 318.945496 230.263275 110.632767 53.431072 117.960732 8.911292 296.405029 317.345215 51.397518 326.375519 306.346222 308.427917 5.050055 343.786102 183.511276 213.906189 351.022980 184.096802 10.668022 262.478394 0.257969 1.155061 4.897978 186.533310 6.421964 339.865143 22.850748 120.094315 77.856995 315.825226 154.662552 23.739618 84.397827 324.420746 342.685120 314.661102 75.053513 36.116184 72.621834 83.964806 332.521210 29.967045 135.362320 298.896729 336.313263 83.790237 303.946777 320.099365 267.301514 157.852966 311.122375 91.398315 168.520981 213.600769 277.931641 181.364914 193.465912 300.782379 1.661827 0.841553 4.674540 301.459229 135.661453 256.607605 96.121765 295.062531 341.005432 60.542519 277.747650 295.666534 135.596024 313.863831 8.288369 219.560837 286.385010 38.255413 354.923157 225.281738 14.568678 78.713394 169.228516 334.668060 346.014923 327.081482 285.790436 77.413231 135.602463 139.391205 355.344849 316.967377 332.857117 296.127228 258.426605 244.180008 192.734848 354.548370 0.047216 0.729282 2.687750 179.242538 86.870140 55.090874 96.990173 109.406822 190.686905 50.853996 117.695190 50.247742 337.239014 155.950607 45.170902 202.520752 170.519287 123.884300 11.749272 145.187332 109.899216 338.830750 70.977760 187.312439 114.433205 210.368958 182.657303 71.400574 183.226074 118.784538 329.827179 67.406082 311.519379 324.375519 246.648621 125.259674 19.466398 343.638794 0.456053 0.828858 5.044682 234.666489 105.076653 34.492798 352.361694 260.401031 11.731816 148.312286 305.571960 214.252579 318.831573 69.456245 226.001846 104.018913 179.355453 204.832596 174.996674 6.667901 319.265808 25.365631 189.325211 30.666374 208.591705 308.109741 0.493539 275.997772 259.629150 324.869049 162.646408 24.888809 344.335449 146.285217 259.555298 194.488770 180.778015 251.916992 0.866201 1.246411 4.033405 94.889809 96.254913 40.229282 40.461754 46.762398 359.060852 109.917999 272.764252 103.079765 289.273468 117.596840 278.076447 295.941345 76.862640 303.442078 125.266556 107.529015 152.033768 73.376305 108.022552 68.031555 333.005432 72.891617 230.677963 357.894257 57.227077 16.963175 257.449554 251.715836 197.741180 149.366547 346.605652 30.251009 189.595825 27.067400 2.043315 3.526730 2.380610 77.013405 94.328339 136.985397 349.777649 291.736450 66.258850 107.374496 209.812881 2.200202 184.237137 153.254944 127.466759 291.766144 305.288727 200.843063 39.788708 13.320271 173.848511 112.680328 243.998230 171.742752 169.907394 260.961395 69.192307 61.623241 98.702591 218.558853 48.228886 128.953598 48.154671 75.296288 205.967010 236.811356 212.281677 195.744659 0.481994 2.010854 1.739715 168.547806 139.270264 303.119171 18.360683 280.740723 127.356293 171.615631 48.207493 59.122444 116.904350 249.050552 98.911156 130.224625 62.899063 211.591476 14.222858 234.641815 21.498878 275.184265 303.834106 83.122116 13.886861 162.392960 131.351013 142.840469 210.547638 206.647293 348.807465 87.358994 58.928974 184.552139 255.906784 337.469513 127.671295 274.267487 1.416514 1.856915 1.348297 258.210236 127.513794 85.883110 306.417725 314.150024 202.787460 195.468292 53.061184 333.012085 258.367340 264.652649 347.234924 133.009171 286.151550 262.419220 76.843285 9.273662 276.306061 239.236252 140.624664 59.146530 89.783890 347.271973 47.954002 177.142883 46.200939 232.506134 73.049667 23.670444 0.177429 347.317139 281.880676 255.205017 73.200249 228.298416 1.767046 2.186422 1.773157 209.355042 137.993851 63.766712 262.416229 248.999786 322.134064 167.068893 236.234726 95.143234 93.220436 138.653931 171.986526 102.494095 54.960003 51.222775 243.118759 114.106529 141.006668 230.390732 162.060532 318.149536 276.591675 34.566673 31.199207 300.262115 34.744102 18.516350 222.142792 289.949127 91.716599 90.441216 139.304169 7.704304 154.207932 41.720394 1.815426 3.150170 5.268826 256.704102 58.170998 208.789291 132.938812 211.485229 302.009735 271.592743 23.471750 44.503819 326.552765 74.694527 287.622589 80.659286 215.701187 158.013321 242.719818 173.850723 74.604980 277.286499 205.049927 14.867090 312.030609 223.566284 237.009888 241.979721 315.282867 327.451111 21.283876 322.987183 121.659027 63.004272 219.691269 238.001022 271.793549 352.630096 0.841124 3.666108 0.808908 89.486252 106.901642 264.222839 112.958000 258.307098 230.775589 187.652527 185.929688 311.434875 43.353706 343.942993 194.154694 217.204422 58.547981 111.441193 62.254360 73.415077 63.471790 285.820648 310.424957 305.451508 241.103516 277.876068 326.735382 204.090698 39.535088 29.739651 63.781967 277.536102 301.533203 56.412056 7.022355 155.336487 320.634888 119.980354 0.427865 2.489763 1.930979 53.643589 95.705246 307.632874 239.573273 142.845367 350.986572 223.516281 337.000061 208.191010 282.064270 88.441254 270.445374 355.479340 151.913040 196.266006 305.904297 97.364548 77.369522 223.780350 64.099930 281.460236 263.315430 93.839584 345.242188 180.851547 35.372791 41.654247 187.873901 190.709274 2.289143 307.854248 244.352875 193.699631 255.487137 123.926147 2.180818 2.584195 2.903354 336.545013 123.236862 347.442444 313.545074 94.664734 269.506683 41.986320 5.110105 264.986023 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77.221054 245.539963 261.317413 133.425171 225.977142 314.005463 324.687164 1.931960 2.722326 0.746764 355.521698 14.155689 240.452774 53.410130 81.652710 105.747353 197.076401 221.333496 343.991394 308.804840 61.352272 265.654999 300.732849 308.099854 279.310272 222.992432 312.828064 340.725647 17.405128 213.577301 198.421219 203.870499 166.608398 296.653687 281.091553 52.148354 197.971115 54.516720 278.125488 151.976593 19.203897 273.647186 180.287964 259.656677 327.057312 0.165444 0.865261 1.108327 261.940674 2.702012 164.133728 123.274162 349.395416 112.938560 184.626434 255.050415 53.671406 132.726303 174.360687 276.663849 85.554367 155.086334 294.068970 299.131683 353.507568 137.939468 105.740067 290.161255 59.031021 157.888428 128.132370 113.547745 76.013916 280.108948 132.751648 349.661102 100.396927 32.408318 316.718445 2.337603 37.812340 120.852173 125.611771 0.807830 0.119880 5.275316 27.207769 116.895363 310.238220 282.258179 287.462128 82.964508 96.618874 204.125977 168.518875 251.705215 138.194962 107.650543 245.212769 276.134430 213.390610 175.374023 335.165436 11.279034 303.506378 88.713196 87.292953 223.615356 221.464828 76.954071 324.012268 253.873154 33.672512 326.349884 291.685486 154.524689 91.961655 318.893250 28.315416 42.199856 241.151443 1.608831 0.836064 2.771947 315.777557 62.582180 337.770325 159.903534 293.683228 229.475525 298.098480 41.333775 114.688293 214.232925 254.724380 290.062317 189.398376 266.003418 233.568710 278.111572 353.296387 97.184067 139.576401 70.250443 61.196342 33.449554 103.922951 27.546228 325.135040 258.447632 119.507881 284.028320 286.763062 161.707733 165.179749 242.540604 286.872101 142.950073 42.444145 0.874148 2.305527 2.101980 220.555328 6.212804 340.542633 261.889099 127.113907 194.775558 156.613495 57.176224 24.173937 62.616920 290.744934 302.285492 55.913292 27.928995 81.861908 126.163734 89.125343 115.311455 230.086685 116.671570 80.446503 128.534317 236.179443 4.474807 55.297375 37.887184 169.654556 297.837982 324.759277 312.604645 340.282135 185.314621 325.030243 320.824768 87.203728 2.162389 4.167760 0.266821 92.144150 77.800163 243.817230 149.320374 179.774261 306.434143 80.065308 122.059761 2.347440 107.994301 203.921677 128.511169 197.119644 319.233124 358.597870 313.791199 39.679630 127.132187 189.970657 44.154434 182.429565 227.857834 213.808990 120.267540 192.617126 166.413635 100.549667 17.931747 131.443878 61.374428 105.135475 223.588028 216.974747 348.952698 12.908398 1.503224 1.748162 5.717241 36.749016 147.693420 92.973701 158.808777 297.734283 200.968002 2.730449 66.245468 38.087643 321.963562 64.843330 351.878845 1.643205 191.975510 181.849503 45.797642 14.405071 49.707344 259.606628 134.672607 242.324463 66.020271 235.222275 260.256226 197.464142 296.596710 5.391694 61.052170 153.571457 354.344391 73.960564 190.320480 289.731262 166.934265 349.129242 2.158576 4.458819 4.270829 227.465546 3.951136 351.859711 293.711029 45.989914 313.823273 358.554352 37.868759 315.466492 190.529861 219.718262 1.264124 204.934937 269.425598 260.870758 339.607544 151.750076 326.891022 214.829819 52.006290 164.355179 151.426514 57.397987 225.407349 304.997986 51.742386 299.367920 135.318451 341.473633 106.302177 124.447708 208.939194 114.204453 116.307404 142.650208 0.504825 1.039638 2.577192 160.194366 35.065342 141.204559 198.063126 25.597168 331.734406 57.781387 26.861292 176.669342 327.207001 287.732056 156.276886 118.957069 254.623077 11.106703 170.963364 58.978249 162.533218 228.361343 284.385590 107.531204 280.103729 223.753494 242.849655 261.577362 330.055664 7.297359 110.516571 84.260124 123.604767 253.166779 244.454483 193.735443 34.371338 82.517609 0.687226 2.751280 2.536130 219.332611 3.052876 140.298996 246.193909 182.775101 107.505989 173.925964 339.051971 226.463058 68.549042 350.158691 37.426418 127.527290 152.691910 265.787781 51.912880 260.223114 185.891495 275.666382 143.072769 87.468880 245.722061 150.370132 197.985443 329.982178 273.974884 91.152229 214.436676 107.710342 125.523567 296.954285 327.042969 131.629318 77.253288 213.236862 2.086388 2.115200 0.165898 314.404419 92.379639 27.162830 293.456390 51.222336 95.711868 283.615082 88.648758 223.239151 76.306992 354.436523 275.152039 336.530121 180.328018 190.818420 119.602875 267.796906 76.540482 269.972992 105.782349 46.522671 183.947891 196.934570 260.959351 291.658234 322.458130 197.913635 258.701202 94.087456 275.166931 111.938065 48.491867 99.926193 139.100891 341.948273 0.116424 2.446088 1.319580 151.148529 117.406380 265.563354 239.797287 98.051918 341.870361 234.233810 13.203961 318.400452 54.561832 204.022385 78.003326 322.358734 280.562866 347.976318 68.141083 327.085541 171.924225 265.075653 228.044876 103.582458 227.533798 65.958511 2.283653 321.621246 341.125427 114.221718 10.113115 81.051628 253.322617 352.061371 232.200165 128.135376 257.624725 111.997452 0.532047 4.061748 1.479419 226.187302 119.747543 346.231262 239.391266 197.895538 40.793091 83.413643 275.898865 3.151822 3.976506 263.875183 71.292900 331.062042 75.799416 336.368561 199.106918 179.381866 203.902344 265.065430 181.665527 165.523590 246.190872 295.887238 175.636719 327.242493 189.209854 167.698090 199.442657 317.345245 65.322830 311.440094 183.532532 304.817902 297.671356 62.923790 0.260290 2.779410 2.594171 142.713440 169.232224 146.337433 58.612305 341.616272 150.313934 322.487488 52.909180 121.375977 38.286907 29.277735 320.482880 217.668777 233.180084 225.548325 39.334305 38.703682 111.739189 335.221558 214.340393 78.981689 164.431396 22.038485 278.424347 121.776634 87.361313 229.864456 305.309174 32.179218 167.535812 8.232957 174.892670 146.000275 154.570389 233.504959 1.299770 0.027707 5.668208 127.616547 152.442169 195.992462 180.525726 66.260300 234.279373 209.803467 26.743195 91.948151 82.983551 252.291519 131.282455 121.687225 4.030710 106.503998 336.027618 83.012398 270.935394 358.066101 1.436743 32.712040 85.427414 231.301193 338.021210 117.606636 38.837017 346.254150 292.499298 184.837296 140.824554 166.004272 312.453827 85.708878 1.996729 132.979568 2.088013 4.352485 5.225221 151.969177 118.138046 342.783020 178.712372 328.224243 65.766579 71.003891 99.506706 187.453812 75.034607 206.010696 163.481430 158.046997 116.946106 161.547531 159.483749 149.658142 246.974960 30.784941 127.679352 4.581591 69.621956 113.933517 297.080902 254.459244 254.758072 103.085159 206.913086 340.466949 105.081886 339.892639 132.436127 341.358002 322.675690 311.148499 2.188071 2.858933 1.556104 309.582245 14.221134 22.152390 49.088940 215.896072 97.186989 255.099640 19.377510 255.233994 12.045750 180.925049 54.717739 161.703888 67.900002 85.502678 289.383240 72.481590 155.124634 43.316761 9.562482 49.583881 298.074829 112.647636 256.496979 278.541779 217.729523 236.389618 50.977894 199.087509 199.065308 2.126390 148.669754 227.507568 24.278778 197.758682 2.082036 2.676085 1.501196 83.403648 60.732887 92.858330 102.781158 16.699764 104.904083 283.706207 71.417503 266.607971 351.606201 156.920181 195.991226 64.087799 312.044800 239.307983 73.650276 1.628695 177.382812 186.297913 258.125671 95.924583 44.027443 134.515274 146.902481 243.114960 333.580597 149.028870 31.784706 201.088150 173.307648 229.543396 284.491821 294.773407 322.401733 27.272966 1.433597 3.685735 2.887380 311.473175 33.652905 310.979187 22.890680 333.913788 302.585388 179.810867 169.904999 6.673175 131.855682 49.212986 80.323456 133.484375 226.595795 266.621368 31.610029 322.520386 310.648804 166.125305 109.422859 193.763779 139.705887 258.451721 225.548477 340.794037 71.759369 95.091873 265.285858 6.532783 57.493595 292.558807 318.005951 124.799400 243.537994 340.896637 0.150044 0.560187 0.555753 98.713181 93.061684 160.707504 268.618195 192.796555 292.563171 317.831177 273.119995 66.047546 184.426971 179.741379 97.657578 146.947357 130.390182 263.782898 256.370209 324.153961 43.488777 154.821930 189.702438 24.282824 226.581299 284.794312 289.568665 233.114090 342.287903 222.127502 191.120041 107.087303 105.665489 172.016693 205.800491 291.788879 332.724182 114.418671 1.101093 0.232963 3.376020 124.585411 132.643692 72.249847 37.705414 331.334930 256.676819 217.446777 68.992493 43.624172 347.836975 332.775391 299.994385 311.990936 16.264156 94.816315 141.693359 40.546978 321.397614 66.487671 330.115662 194.511703 48.775570 192.243149 25.631746 155.862869 297.908630 197.648438 1.663356 229.697510 170.372620 116.082031 354.282928 75.659996 188.331879 31.988333 1.163305 0.465811 0.637471 46.994911 42.504349 249.435120 115.987411 128.632874 237.272095 88.762787 68.627251 189.263016 105.026947 163.443573 330.956390 145.573929 124.841187 37.444046 115.689583 319.352875 86.219612 307.932739 344.984619 242.082489 245.841385 182.633057 243.745834 115.538887 353.005676 359.827881 109.821808 68.665680 188.159744 141.810135 115.660599 273.168427 31.245260 231.648010 1.658147 1.529904 0.053134 41.801308 134.258667 320.410797 110.428558 97.780365 65.437737 273.872131 68.736740 211.011658 38.713310 106.180794 326.701233 358.066193 192.400406 274.633972 343.050812 74.482887 160.475357 165.683884 318.228729 276.014252 158.689575 318.056610 25.836054 227.355255 146.216354 167.646194 343.015869 59.384789 198.891449 214.663864 101.186096 107.408806 175.074646 211.614655 2.212929 2.050485 3.759014 205.189163 120.256195 125.486778 273.925903 91.524048 164.200089 20.106701 58.225296 162.266281 212.507111 332.859283 145.317108 286.989990 133.334625 311.001007 245.218719 49.348877 109.690582 203.275330 75.184929 337.045837 349.491669 242.831131 320.061707 48.876461 81.722580 174.725555 150.062561 189.131378 349.800201 1.677212 34.320549 230.312607 127.163994 308.246460 0.935743 0.150026 3.795956 321.836639 145.682037 328.353149 20.061945 93.630371 180.860260 352.921204 238.947479 107.850266 126.255852 189.948486 353.069000 175.604721 299.639069 196.344315 250.789658 276.684906 185.835999 133.620773 236.746613 234.712448 215.343353 51.472172 24.775013 44.474739 41.272381 26.452225 78.795288 271.584991 153.616211 27.041748 233.421631 84.980301 355.394897 253.483582 0.811321 4.326052 3.599269 178.610672 88.127586 246.404800 57.558155 284.105438 12.660645 247.506638 277.174438 188.265366 187.145706 113.518745 79.055023 103.830620 299.354736 212.675812 340.577240 174.067200 68.019165 32.049400 198.842209 112.493904 73.321785 225.294434 191.289185 344.906769 18.910648 218.330933 218.328400 103.890945 213.725845 111.811974 282.501617 29.981024 358.216766 340.059784 0.520779 4.202194 1.411180 314.086456 5.438707 227.566422 231.260895 199.142776 54.712128 344.779633 278.197815 158.542755 284.134369 130.873611 139.119980 98.201576 198.892776 171.169388 297.043793 311.386688 244.491165 162.338211 142.675858 229.397934 181.248856 1.006801 87.726326 285.139801 214.732651 199.538300 207.641434 244.713669 197.755066 187.701202 198.800125 208.632477 55.267620 70.061028 1.104318 3.866267 4.979292 47.775265 54.989872 54.840664 325.973083 268.522491 338.975037 96.846687 47.642475 77.176620 295.739471 218.811859 14.220397 247.126129 103.303017 176.558609 29.802000 332.700958 357.807465 30.808802 60.427273 282.947266 245.541443 259.965576 130.588699 130.255112 97.720634 318.289917 329.055237 306.353119 13.557526 39.116276 354.128387 123.537270 93.956940 320.101440 32.049999 72.930000 56.939999
\ No newline at end of file
[lvs@celebdil bin]$ CL_CONTEXT_EMULATOR_DEVICE_ALTERA=1 ./host -ffile ../input_data/1hvr_vegl.maps.fld -lfile ../input_data/1hvrl.pdbqt
Querying platform for info:
==========================
CL_PLATFORM_NAME = Intel(R) FPGA SDK for OpenCL(TM)
CL_PLATFORM_VENDOR = Altera Corporation
CL_PLATFORM_VERSION = OpenCL 1.0 Intel(R) FPGA SDK for OpenCL(TM), Version 16.1
Querying device for info:
========================
CL_DEVICE_NAME = EmulatorDevice : Emulated Device
CL_DEVICE_VENDOR = Altera Corporation
CL_DEVICE_VENDOR_ID = 4466
CL_DEVICE_VERSION = OpenCL 1.0 Intel(R) FPGA SDK for OpenCL(TM), Version 16.1
CL_DRIVER_VERSION = 16.1
CL_DEVICE_ADDRESS_BITS = 64
CL_DEVICE_AVAILABLE = true
CL_DEVICE_ENDIAN_LITTLE = true
CL_DEVICE_GLOBAL_MEM_CACHE_SIZE = 32768
CL_DEVICE_GLOBAL_MEM_CACHELINE_SIZE = 0
CL_DEVICE_GLOBAL_MEM_SIZE = 8589934592
CL_DEVICE_IMAGE_SUPPORT = true
CL_DEVICE_LOCAL_MEM_SIZE = 16384
CL_DEVICE_MAX_CLOCK_FREQUENCY = 1000
CL_DEVICE_MAX_COMPUTE_UNITS = 1
CL_DEVICE_MAX_CONSTANT_ARGS = 8
CL_DEVICE_MAX_CONSTANT_BUFFER_SIZE = 2147483648
CL_DEVICE_MAX_WORK_ITEM_DIMENSIONS = 3
CL_DEVICE_MEM_BASE_ADDR_ALIGN = 8192
CL_DEVICE_MIN_DATA_TYPE_ALIGN_SIZE = 1024
CL_DEVICE_PREFERRED_VECTOR_WIDTH_CHAR = 4
CL_DEVICE_PREFERRED_VECTOR_WIDTH_SHORT = 2
CL_DEVICE_PREFERRED_VECTOR_WIDTH_INT = 1
CL_DEVICE_PREFERRED_VECTOR_WIDTH_LONG = 1
CL_DEVICE_PREFERRED_VECTOR_WIDTH_FLOAT = 1
CL_DEVICE_PREFERRED_VECTOR_WIDTH_DOUBLE = 0
Command queue out of order? = false
Command queue profiling enabled? = true
Using AOCX: docking.aocx
Init complete!
Executing docking runs:
20% 40% 60% 80% 100%
---------+---------+---------+---------+---------+
**************************************************
Program run time 7048.609 sec (CORRECTED, used for EVALUATION)
package require -exact qsys 12.1
set_validation_property AUTOMATIC_VALIDATION false
add_instance kernel_system kernel_system
add_connection board.kernel_clk kernel_system.clock_reset
add_connection board.kernel_clk2x kernel_system.clock_reset2x
add_connection board.kernel_reset kernel_system.clock_reset_reset
add_connection kernel_system.kernel_mem0 board.kernel_mem0
add_connection board.kernel_irq kernel_system.kernel_irq
add_connection board.kernel_cra kernel_system.kernel_cra
add_connection board.acl_internal_snoop kernel_system.cc_snoop
add_connection board.kernel_clk kernel_system.cc_snoop_clk
save_system
<?xml version="1.0" encoding="UTF-8"?>
<system name="acl_ddr4_a10">